MMsINC Database Search


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MMsINC code: MMs03091357

Type: Neutral
Formula: C₁₅H₁₈Cl₃NO

SMILES:

ClC1(Cl)C(CC)(C(=O)NC(C)c2ccc(Cl)cc2)C1C

InChI:

InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.806 kcal/mol

Physical Properties
Molecular Weight: 334.674 g/mol	logS: -5.20488	SlogP: 5.2526	Reactive groups: 1

Topological Properties
Globularity: 0.189484	Sterimol/B1: 2.15898	Sterimol/B2: 3.59428	Sterimol/B3: 5.0535
Sterimol/B4: 7.31017	Sterimol/L: 15.4266

Surface and Volume Properties
Accessible surface: 538.032	Positive charged surface: 233.406	Negative charged surface: 304.626	Volume: 301.5
Hydrophobic surface: 381.761	Hydrophilic surface: 156.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.